An ab initio study of the structure and stability of Cl-center dot HOCl anionic complex

被引：15

作者：

Francisco, JS ^{[1
]}

机构：

[1] PURDUE UNIV,DEPT EARTH & ATMOSPHER SCI,W LAFAYETTE,IN 47907

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 260卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(96)00913-X

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We report the results of an ab initio study of Cl- . HOCl complexes. Structures and harmonic vibrational frequencies are determined using second-order Moller-Plesset perturbation theory and coupled-cluster methods. Two conformers are found to be stable minima for the Cl- . HOCl complex. The minimum energy conformation corresponds to chlorine ion complexing through the hydrogen of HOCl. The calculated binding energy (including zero-point energy correction) is predicted to be 23.4+/-2 kcal mol(-1).

引用

页码：485 / 491

页数：7

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